Heptanoic acid, ester with 2,2-bis(hydroxymethyl)-1,3-propanediol
Basic information
- CAS
11138-45-7- Standard SMILES
CCCCCCC(=O)O.OCC(CO)(CO)CO- InChIKey
MKTTVBSRYXIYCV-UHFFFAOYSA-N- Molecular formula
- C12H26O6
- Average molar mass
- 266.33 g/mol
- Monoisotopic mass
- 266.17293854
Names & identifiers
- Preferred name
- Heptanoic acid, ester with 2,2-bis(hydroxymethyl)-1,3-propanediol
- IUPAC
- 2,2-bis(hydroxymethyl)propane-1,3-diol;heptanoic acid
- English name
- Heptanoic acid, ester with 2,2-bis(hydroxymethyl)-1,3-propanediol
- Molecular formula
- C7H14O2.xC5H12O4
- Molecular weight
- 0
Names & synonyms
Pentaerythritol heptanoateHeptanoic acid, pentaerythritol ester11138-45-7DTXSID301014554Heptanoic acid, ester with 2,2-bis(hydroxymethyl)-1,3-propanediolEINECS 234-389-5RefChem:145679DTXCID501437126234-389-5SCHEMBL6394790MKTTVBSRYXIYCV-UHFFFAOYSA-NHeptanoic acid--2,2-bis(hydroxymethyl)propane-1,3-diol (1/1)
Show more names
Pentaerythrityl tetraheptanoate2,2-bis(hydroxymethyl)propane-1,3-diol,heptanoic acidHeptansaure, Ester mit 2,2-Bis(hydroxymethyl)-1,3-propandiol
Database identifiers
- CAS
11138-45-7- PubChem CID
- 82772
- DTXSID
DTXSID301014554- EC Number
- 234-389-5
Properties
Computed structural properties
- Topological polar surface area
- 118 Ų
- Hydrogen bond donors
- 5
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 9
- Heavy atoms
- 18
- Formal charge
- 0
- Complexity
- 131
Physicochemical properties
- FDA UNII
- 750 HPD2T6W · 750HPD2T6W
- EPA Substance Registry System
- Pentaerythritol heptanoate (11138-45-7)
- TSCA
- TSCA listed
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
This chemical does not meet GHS hazard criteria for 100% (2 of 2) of all reports.
Not Classified
Aggregated GHS information provided per 2 reports by companies from 2 notifications to the ECHA C&L Inventory.
Hazard information
Regulatory InformationChemical: Heptanoic acid, ester with 2,2-bis(hydroxymethyl)-1,3-propanediol
Other Safety InformationEvaluation - Chemicals that are unlikely to require further regulation to manage risks to environment
Hazard Classes and CategoriesNot Classified
Safety data
- tsca
- TSCA listed
Chemistry & industry
Uses & manufacturing
General Manufacturing InformationHeptanoic acid, ester with 2,2-bis(hydroxymethyl)-1,3-propanediol: ACTIVE
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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